ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione

C30H44N4O2 — CID 176682026

IUPACethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione
SMILESCC.CC(=O)C(C)(C)CC(C)C(=O)N1Cc2ccccc2C2N=NN(C)C2c2ccccc21.CCC
InChIInChI=1S/C25H30N4O2.C3H8.C2H6/c1-16(14-25(3,4)17(2)30)24(31)29-15-18-10-6-7-11-19(18)22-23(28(5)27-26-22)20-12-8-9-13-21(20)29;1-3-2;1-2/h6-13,16,22-23H,14-15H2,1-5H3;3H2,1-2H3;1-2H3
InChIKeyJCWYMSTULIPNLA-UHFFFAOYSA-N
MW492.71 g/mol
LogP7.71
Rot. Bonds4

About ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione

ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione (PubChem CID 176682026) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione.

Molecular Properties

Compound Nameethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione
PubChem CID176682026
Molecular FormulaC30H44N4O2
Molecular Weight492.71 g/mol
Exact Mass492.35
IUPAC Nameethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione
SMILESCC.CC(=O)C(C)(C)CC(C)C(=O)N1Cc2ccccc2C2N=NN(C)C2c2ccccc21.CCC
InChIInChI=1S/C25H30N4O2.C3H8.C2H6/c1-16(14-25(3,4)17(2)30)24(31)29-15-18-10-6-7-11-19(18)22-23(28(5)27-26-22)20-12-8-9-13-21(20)29;1-3-2;1-2/h6-13,16,22-23H,14-15H2,1-5H3;3H2,1-2H3;1-2H3
InChIKeyJCWYMSTULIPNLA-UHFFFAOYSA-N
XLogP7.71
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione with MolForge

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Related Compounds

1-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl)ethanone
CID 123352903
13-butan-2-yl-3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
CID 167077812
1-[3-(cycloheptylmethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaen-13-yl]-3-methylpentan-1-one
CID 130227308
1-(5-tert-butyl-6-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)ethanone
CID 134565139
5-methyl-14-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaene
CID 146253617
(7Z)-7,8-bis(ethenyl)-5-methyl-10-propan-2-yl-3,4,5,10-tetrazatricyclo[9.4.0.02,6]pentadeca-1(15),3,7,11,13-pentaene
CID 176682029
1-[12-amino-11-[amino(propan-2-yl)amino]-11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl]-2-methylpropan-1-one
CID 146253619
1-[11-[3-(dimethylamino)propyl]-6,11-dihydrobenzo[c][1]benzazepin-5-yl]ethanone
CID 3052831
1-(5-amino-2-methylpentanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 115867162
3-ethyl-1-methyl-N-(5-propan-2-yl-1,2-oxazol-3-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 139013057
ethane;1-(5-ethyl-4-methyl-3-oxa-4,14-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-14-yl)ethanone
CID 145012433
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9440585

Frequently Asked Questions

What is the IUPAC name of ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione?
The IUPAC name of ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione (CID 176682026) is ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione.
What is the SMILES notation for ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione?
The canonical SMILES for ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione is CC.CC(=O)C(C)(C)CC(C)C(=O)N1Cc2ccccc2C2N=NN(C)C2c2ccccc21.CCC.
What is the InChIKey of ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione?
The InChIKey is JCWYMSTULIPNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2.C3H8.C2H6/c1-16(14-25(3,4)17(2)30)24(31)29-15-18-10-6-7-11-19(18)22-23(28(5)27-26-22)20-12-8-9-13-21(20)29;1-3-2;1-2/h6-13,16,22-23H,14-15H2,1-5H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione?
ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione has a molecular weight of 492.71 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;2,4,4-trimethyl-1-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),3,7,9,11,15,17-heptaen-13-yl)hexane-1,5-dione is sourced from PubChem (CID 176682026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).